According to literature, quinones are considered PAINS in drug design.
I just came across the structure below, and I would like to know if we can consider it as a quinone and if there is a probability of assay interference or promiscuous activity.
Dear Marcos,
By definition the compound illustrated in the figure is considered as a quinone. It is actually isostere of 1,4-naphthoquinone.
A quinone is a class of organic compounds that are formally "derived from aromatic compounds [such as benzene or naphthalene] by conversion of an even number of –CH= groups into –C(=O)– groups with any necessary rearrangement of double bonds", resulting in "a fully conjugated cyclic dione structure".[1] The class includes some heterocyclic compounds.
Therefore, it is expected that the compound illustrated in the figure will have assay interference and promiscuous enzymatic inhibition in the same manner to that of 1.4-naphthoquinone (PAIN).
Hoping this will be helpful,
Rafik
if i am right or wrong exactly, we can explore quinones by excluding quinone structure but still maintaining the binding sites, i.e, structural modification. i am saying this because i happened to synthesise a molecule similar in structure with ciprofloxacin but did not contain quinone, still it is 100 times more potent than ciprofloxacin. so excluding or including for screening does not matter, we need a lead which can be modified to get hit.
Pardon me if i am wrong.
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